2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide

C24H15Cl3N2O3S2 — CID 126253751

About 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide

2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 126253751) has the molecular formula C24H15Cl3N2O3S2 and a molecular weight of 549.89 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 126253751
• Molecular Formula: C24H15Cl3N2O3S2
• Molecular Weight: 549.89 g/mol
• Exact Mass: 547.96
• IUPAC Name: 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
• SMILES: O=C(COc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H15Cl3N2O3S2/c25-15-3-6-17(7-4-15)29-23(31)21(34-24(29)33)11-14-1-8-18(9-2-14)32-13-22(30)28-16-5-10-19(26)20(27)12-16/h1-12H,13H2,(H,28,30)/b21-11-
• InChIKey: DJQJVAWKYGOGMW-NHDPSOOVSA-N
• XLogP: 7.07
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.89
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide (CID 126253751) is 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide is O=C(COc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The InChIKey is DJQJVAWKYGOGMW-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H15Cl3N2O3S2/c25-15-3-6-17(7-4-15)29-23(31)21(34-24(29)33)11-14-1-8-18(9-2-14)32-13-22(30)28-16-5-10-19(26)20(27)12-16/h1-12H,13H2,(H,28,30)/b21-11-.

What are the key properties of 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 549.89 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 126253751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).